data_JXJ
# 
_chem_comp.id                                    JXJ 
_chem_comp.name                                  "1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H19 N5 O9 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-31 
_chem_comp.pdbx_modified_date                    2024-09-27 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        465.459 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JXJ 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8GPW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
JXJ C14  C1  C 0 1 N N N N N N 26.035 8.454  45.154 1.595  1.001  -1.957 C14  JXJ 1  
JXJ C13  C2  C 0 1 N N S N N N 26.570 9.416  46.210 1.377  0.720  -0.493 C13  JXJ 2  
JXJ C16  C3  C 0 1 N N N N N N 25.467 10.328 46.803 2.572  -0.060 0.060  C16  JXJ 3  
JXJ C01  C4  C 0 1 N N N N N N 28.815 10.705 46.119 -1.041 0.541  -0.252 C01  JXJ 4  
JXJ C02  C5  C 0 1 N N N N N N 29.738 11.536 45.194 -2.262 -0.248 0.035  C02  JXJ 5  
JXJ C05  C6  C 0 1 Y N N N N N 30.805 10.830 44.332 -2.186 -1.722 0.122  C05  JXJ 6  
JXJ C07  C7  C 0 1 Y N N N N N 32.581 10.597 42.704 -1.089 -3.676 0.138  C07  JXJ 7  
JXJ C09  C8  C 0 1 Y N N N N N 31.138 9.417  44.326 -3.280 -2.494 0.276  C09  JXJ 8  
JXJ C23  C9  C 0 1 N N N N N N 25.334 9.988  48.313 2.351  -0.346 1.546  C23  JXJ 9  
JXJ C24  C10 C 0 1 N N N N N N 25.821 11.833 46.627 2.713  -1.382 -0.698 C24  JXJ 10 
JXJ C25  C11 C 0 1 N N N N N N 28.871 14.858 46.110 -4.769 2.300  0.437  C25  JXJ 11 
JXJ C26  C12 C 0 1 N N N N N N 30.313 15.331 46.371 -4.920 3.822  0.481  C26  JXJ 12 
JXJ C27  C13 C 0 1 N N N N N N 29.310 15.274 47.523 -5.054 3.003  1.766  C27  JXJ 13 
JXJ C28  C14 C 0 1 N N N N N N 27.938 15.862 45.423 -5.890 1.507  -0.185 C28  JXJ 14 
JXJ N03  N1  N 0 1 N N N N N N 29.605 12.801 45.127 -3.402 0.357  0.210  N03  JXJ 15 
JXJ N06  N2  N 0 1 Y N N N N N 31.730 11.562 43.299 -1.031 -2.384 0.049  N06  JXJ 16 
JXJ N10  N3  N 0 1 N N N N N N 33.575 10.917 41.686 0.000  -4.530 0.084  N10  JXJ 17 
JXJ N12  N4  N 0 1 N N N N N N 27.574 10.206 45.503 0.157  -0.073 -0.324 N12  JXJ 18 
JXJ N15  N5  N 0 1 N N N N N N 24.169 10.060 46.179 3.796  0.735  -0.110 N15  JXJ 19 
JXJ O04  O1  O 0 1 N N N N N N 28.622 13.464 45.911 -3.456 1.772  0.238  O04  JXJ 20 
JXJ O11  O2  O 0 1 N N N N N N 29.089 10.494 47.262 -1.119 1.742  -0.421 O11  JXJ 21 
JXJ O17  O3  O 0 1 N N N N N N 26.240 8.692  43.995 0.809  0.587  -2.775 O17  JXJ 22 
JXJ O18  O4  O 0 1 N N N N N N 24.161 10.422 44.815 4.962  0.019  0.409  O18  JXJ 23 
JXJ O20  O5  O 0 1 N N N N N N 22.398 10.557 42.874 6.217  1.442  -0.990 O20  JXJ 24 
JXJ O21  O6  O 0 1 N N N N N N 21.656 11.157 45.055 6.270  1.877  1.326  O21  JXJ 25 
JXJ O22  O7  O 0 1 N N N N N N 22.138 8.757  44.585 7.305  -0.123 0.627  O22  JXJ 26 
JXJ O29  O8  O 0 1 N N N N N N 27.209 15.455 44.474 -7.009 1.963  -0.213 O29  JXJ 27 
JXJ O30  O9  O 0 1 N N N N N N 27.909 17.071 45.818 -5.645 0.295  -0.708 O30  JXJ 28 
JXJ S08  S1  S 0 1 Y N N N N N 32.271 9.195  43.320 -2.765 -4.177 0.335  S08  JXJ 29 
JXJ S19  S2  S 0 1 N N N N N N 22.573 10.185 44.334 6.271  0.783  0.267  S19  JXJ 30 
JXJ H1   H1  H 0 1 N N N N N N 25.481 7.573  45.444 2.452  1.577  -2.275 H1   JXJ 31 
JXJ H131 H2  H 0 0 N N N N N N 27.039 8.842  47.023 1.277  1.661  0.047  H131 JXJ 32 
JXJ H091 H3  H 0 0 N N N N N N 30.667 8.653  44.928 -4.298 -2.141 0.351  H091 JXJ 33 
JXJ H233 H4  H 0 0 N N N N N N 26.293 10.177 48.818 1.443  -0.936 1.672  H233 JXJ 34 
JXJ H232 H5  H 0 0 N N N N N N 24.552 10.618 48.763 3.202  -0.901 1.940  H232 JXJ 35 
JXJ H231 H6  H 0 0 N N N N N N 25.062 8.928  48.428 2.251  0.595  2.086  H231 JXJ 36 
JXJ H241 H7  H 0 0 N N N N N N 26.795 12.038 47.094 2.871  -1.178 -1.758 H241 JXJ 37 
JXJ H242 H8  H 0 0 N N N N N N 25.871 12.075 45.555 3.565  -1.937 -0.305 H242 JXJ 38 
JXJ H243 H9  H 0 0 N N N N N N 25.047 12.450 47.107 1.805  -1.971 -0.573 H243 JXJ 39 
JXJ H261 H10 H 0 0 N N N N N N 31.144 14.611 46.329 -4.017 4.420  0.358  H261 JXJ 40 
JXJ H262 H11 H 0 0 N N N N N N 30.651 16.304 45.984 -5.829 4.250  0.060  H262 JXJ 41 
JXJ H271 H12 H 0 0 N N N N N N 28.928 16.206 47.965 -6.052 2.892  2.191  H271 JXJ 42 
JXJ H272 H13 H 0 0 N N N N N N 29.420 14.513 48.310 -4.240 3.062  2.489  H272 JXJ 43 
JXJ H101 H14 H 0 0 N N N N N N 33.550 11.898 41.491 0.894  -4.170 -0.029 H101 JXJ 44 
JXJ H102 H15 H 0 0 N N N N N N 34.484 10.667 42.018 -0.131 -5.488 0.159  H102 JXJ 45 
JXJ H121 H16 H 0 0 N N N N N N 27.409 10.422 44.541 0.211  -1.039 -0.265 H121 JXJ 46 
JXJ H151 H17 H 0 0 N N N N N N 23.465 10.584 46.658 3.703  1.639  0.328  H151 JXJ 47 
JXJ H2   H18 H 0 1 N N N N N N 27.282 17.560 45.298 -6.396 -0.175 -1.096 H2   JXJ 48 
JXJ H3   H19 H 0 1 N N N N N N 21.230 11.721 44.420 7.066  2.427  1.323  H3   JXJ 49 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
JXJ N10 C07  SING N N 1  
JXJ C07 N06  DOUB Y N 2  
JXJ C07 S08  SING Y N 3  
JXJ O20 S19  DOUB N N 4  
JXJ N06 C05  SING Y N 5  
JXJ S08 C09  SING Y N 6  
JXJ O17 C14  DOUB N N 7  
JXJ C09 C05  DOUB Y N 8  
JXJ C05 C02  SING N N 9  
JXJ S19 O22  DOUB N N 10 
JXJ S19 O18  SING N N 11 
JXJ S19 O21  SING N N 12 
JXJ O29 C28  DOUB N N 13 
JXJ O18 N15  SING N N 14 
JXJ N03 C02  DOUB N Z 15 
JXJ N03 O04  SING N N 16 
JXJ C14 C13  SING N N 17 
JXJ C02 C01  SING N N 18 
JXJ C28 O30  SING N N 19 
JXJ C28 C25  SING N N 20 
JXJ N12 C01  SING N N 21 
JXJ N12 C13  SING N N 22 
JXJ O04 C25  SING N N 23 
JXJ C25 C26  SING N N 24 
JXJ C25 C27  SING N N 25 
JXJ C01 O11  DOUB N N 26 
JXJ N15 C16  SING N N 27 
JXJ C13 C16  SING N N 28 
JXJ C26 C27  SING N N 29 
JXJ C24 C16  SING N N 30 
JXJ C16 C23  SING N N 31 
JXJ C14 H1   SING N N 32 
JXJ C13 H131 SING N N 33 
JXJ C09 H091 SING N N 34 
JXJ C23 H233 SING N N 35 
JXJ C23 H232 SING N N 36 
JXJ C23 H231 SING N N 37 
JXJ C24 H241 SING N N 38 
JXJ C24 H242 SING N N 39 
JXJ C24 H243 SING N N 40 
JXJ C26 H261 SING N N 41 
JXJ C26 H262 SING N N 42 
JXJ C27 H271 SING N N 43 
JXJ C27 H272 SING N N 44 
JXJ N10 H101 SING N N 45 
JXJ N10 H102 SING N N 46 
JXJ N12 H121 SING N N 47 
JXJ N15 H151 SING N N 48 
JXJ O30 H2   SING N N 49 
JXJ O21 H3   SING N N 50 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
JXJ InChI            InChI                1.06  "InChI=1S/C14H19N5O9S2/c1-13(2,19-28-30(24,25)26)8(5-20)17-10(21)9(7-6-29-12(15)16-7)18-27-14(3-4-14)11(22)23/h5-6,8,19H,3-4H2,1-2H3,(H2,15,16)(H,17,21)(H,22,23)(H,24,25,26)/b18-9-/t8-/m1/s1" 
JXJ InChIKey         InChI                1.06  IGCRMLSJLQPZRL-ZWJKEBRUSA-N                                                                                                                                                                     
JXJ SMILES_CANONICAL CACTVS               3.385 "CC(C)(NO[S](O)(=O)=O)[C@H](NC(=O)\C(=N/OC1(CC1)C(O)=O)c2csc(N)n2)C=O"                                                                                                                          
JXJ SMILES           CACTVS               3.385 "CC(C)(NO[S](O)(=O)=O)[CH](NC(=O)C(=NOC1(CC1)C(O)=O)c2csc(N)n2)C=O"                                                                                                                             
JXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)([C@@H](C=O)NC(=O)/C(=N\OC1(CC1)C(=O)O)/c2csc(n2)N)NOS(=O)(=O)O"                                                                                                                          
JXJ SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)(C(C=O)NC(=O)C(=NOC1(CC1)C(=O)O)c2csc(n2)N)NOS(=O)(=O)O"                                                                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           JXJ 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(2~{S})-3-methyl-1-oxidanylidene-3-(sulfooxyamino)butan-2-yl]amino]-2-oxidanylidene-ethylidene]amino]oxycyclopropane-1-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JXJ "Create component" 2022-08-31 PDBJ 
JXJ "Initial release"  2022-11-02 RCSB 
JXJ "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            JXJ 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C14 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
